4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate

C22H28BrN3O — CID 3978842

IUPAC4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
SMILESCCCCCCCC[n+]1c(NCc2cc(Br)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C22H28BrN3O/c1-2-3-4-5-6-9-14-26-20-11-8-7-10-19(20)25-22(26)24-16-17-15-18(23)12-13-21(17)27/h7-8,10-13,15H,2-6,9,14,16H2,1H3,(H2,24,25,27)
InChIKeyIUWYBSGRQVODIK-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.26
Rot. Bonds10

About 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate

4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate (PubChem CID 3978842) has the molecular formula C22H28BrN3O and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate.

Molecular Properties

Compound Name4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
PubChem CID3978842
Molecular FormulaC22H28BrN3O
Molecular Weight430.39 g/mol
Exact Mass429.14
IUPAC Name4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
SMILESCCCCCCCC[n+]1c(NCc2cc(Br)ccc2[O-])[nH]c2ccccc21
InChIInChI=1S/C22H28BrN3O/c1-2-3-4-5-6-9-14-26-20-11-8-7-10-19(20)25-22(26)24-16-17-15-18(23)12-13-21(17)27/h7-8,10-13,15H,2-6,9,14,16H2,1H3,(H2,24,25,27)
InChIKeyIUWYBSGRQVODIK-UHFFFAOYSA-N
XLogP5.26
TPSA54.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The IUPAC name of 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate (CID 3978842) is 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate.
What is the SMILES notation for 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The canonical SMILES for 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate is CCCCCCCC[n+]1c(NCc2cc(Br)ccc2[O-])[nH]c2ccccc21.
What is the InChIKey of 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
The InChIKey is IUWYBSGRQVODIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O/c1-2-3-4-5-6-9-14-26-20-11-8-7-10-19(20)25-22(26)24-16-17-15-18(23)12-13-21(17)27/h7-8,10-13,15H,2-6,9,14,16H2,1H3,(H2,24,25,27).
What are the key properties of 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate?
4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate has a molecular weight of 430.39 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate is sourced from PubChem (CID 3978842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).